Cas no 64074-05-1 (1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(1-oxopropyl)-)
64074-05-1 structure
Product Name:1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(1-oxopropyl)-
CAS No:64074-05-1
MF:C9H12O5
MW:200.188583374023
CID:425022
PubChem ID:10821879
Update Time:2025-04-19
1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(1-oxopropyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(1-oxopropyl)-
- 2,2-dimethyl-5-propanoyl-1,3-dioxane-4,6-dione
- 2,2-dimethyl-4,6-dioxo-5-propanoyl-1,3-dioxane
- DTXSID60445352
- 64074-05-1
- 2,2 dimethyl-5-propionyl-[1,3]dioxane-4,6 dione
- SCHEMBL31603
- YWFVTTQGHIFVKP-UHFFFAOYSA-N
- 2,2-dimethyl-5-propionyl-[1,3] dioxane-4,6-dione
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- Inchi： 1S/C9H12O5/c1-4-5(10)6-7(11)13-9(2,3)14-8(6)12/h6H,4H2,1-3H3
- InChI Key： YWFVTTQGHIFVKP-UHFFFAOYSA-N
- SMILES： O1C(C(C(CC)=O)C(=O)OC1(C)C)=O
Computed Properties
- Exact Mass: 200.06846
- Monoisotopic Mass: 200.06847348g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 272
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.1
- Topological Polar Surface Area: 69.7?2
Experimental Properties
- PSA: 69.67
1,3-Dioxane-4,6-dione, 2,2-dimethyl-5-(1-oxopropyl)- Related Literature
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Daniel Messmer,Stefan Salentinig,Jakob Heier Nanoscale, 2019,11, 6929-6938
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Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
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